444025 -OEChem-08241812083D 63 66 0 1 0 0 0 0 0999 V2000 -4.2010 2.6621 3.1282 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.4541 -0.8343 0.0763 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4103 2.5870 0.8638 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3575 1.5387 0.9270 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2423 1.5897 -1.2062 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6576 -2.5733 0.7196 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5015 -2.2008 1.4436 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4905 -1.2053 -0.9380 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8500 0.9425 -0.4881 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0135 -0.0498 -1.2982 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5063 0.3111 -1.3211 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0465 0.3162 0.1524 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2515 0.3192 -0.7347 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3427 0.9159 0.9676 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1702 1.2054 1.0906 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7366 -0.1731 -2.6219 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6053 0.5683 0.2156 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2250 -0.0981 -2.2227 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2868 -0.6857 -2.1966 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8176 2.3889 -1.0554 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7906 -0.4461 -2.1468 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2710 -0.4486 -0.7183 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4031 1.2177 -0.3972 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0326 1.9842 -0.2326 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1013 0.4083 1.6455 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1959 -1.3353 -0.3183 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0205 -0.4734 2.0506 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6438 -1.3998 1.0878 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6234 -1.5085 -0.1295 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4060 2.3953 1.3871 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8273 -3.3940 0.6349 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7102 -4.5242 1.6352 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0538 -1.0412 -0.8198 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6374 1.3042 -1.7626 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8928 -0.7113 0.5253 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8978 1.6438 1.5703 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5264 -0.0699 1.4123 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4505 1.0081 2.1312 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4806 0.6440 -3.3058 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5109 -1.1148 -3.1331 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6670 -1.0769 -2.4289 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7222 0.6246 -2.8792 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0727 -1.7127 -1.8717 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9543 -0.6098 -3.2387 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3268 3.0820 -0.3758 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1936 2.7716 -1.2040 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3190 2.4706 -2.0255 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2926 -1.2204 -2.7397 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0377 0.5098 -2.6223 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5509 2.2940 -1.1648 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1168 2.0351 -0.3995 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8063 2.7463 0.5210 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6972 1.0830 2.3970 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8798 3.0899 1.5048 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6389 -2.0485 -1.0054 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3376 -0.5224 3.0858 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3518 3.3650 0.8835 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3810 1.9259 1.2263 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9134 -3.8032 -0.3779 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7135 -2.7904 0.8601 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6048 -4.1301 2.6513 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8179 -5.1262 1.4337 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5898 -5.1728 1.5973 H 0 0 0 0 0 0 0 0 0 0 0 0 1 30 1 0 0 0 0 2 13 1 0 0 0 0 2 29 1 0 0 0 0 3 15 1 0 0 0 0 3 54 1 0 0 0 0 4 23 1 0 0 0 0 4 30 1 0 0 0 0 5 23 2 0 0 0 0 6 29 1 0 0 0 0 6 31 1 0 0 0 0 7 28 2 0 0 0 0 8 29 2 0 0 0 0 9 10 1 0 0 0 0 9 13 1 0 0 0 0 9 14 1 0 0 0 0 9 20 1 0 0 0 0 10 11 1 0 0 0 0 10 16 1 0 0 0 0 10 33 1 0 0 0 0 11 12 1 0 0 0 0 11 19 1 0 0 0 0 11 34 1 0 0 0 0 12 15 1 0 0 0 0 12 17 1 0 0 0 0 12 35 1 0 0 0 0 13 18 1 0 0 0 0 13 23 1 0 0 0 0 14 15 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 38 1 0 0 0 0 16 18 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 17 22 1 0 0 0 0 17 24 1 0 0 0 0 17 25 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 19 21 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 20 45 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 21 22 1 0 0 0 0 21 48 1 0 0 0 0 21 49 1 0 0 0 0 22 26 2 0 0 0 0 24 50 1 0 0 0 0 24 51 1 0 0 0 0 24 52 1 0 0 0 0 25 27 2 0 0 0 0 25 53 1 0 0 0 0 26 28 1 0 0 0 0 26 55 1 0 0 0 0 27 28 1 0 0 0 0 27 56 1 0 0 0 0 30 57 1 0 0 0 0 30 58 1 0 0 0 0 31 32 1 0 0 0 0 31 59 1 0 0 0 0 31 60 1 0 0 0 0 32 61 1 0 0 0 0 32 62 1 0 0 0 0 32 63 1 0 0 0 0 M END > DB14596 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/DMKSVUSAATWOCU-HROMYWEYSA-N/SDF?record_type=3d > [H][C@@]12CC[C@](OC(=O)OCC)(C(=O)OCCl)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C > InChI=1S/C24H31ClO7/c1-4-30-21(29)32-24(20(28)31-13-25)10-8-17-16-6-5-14-11-15(26)7-9-22(14,2)19(16)18(27)12-23(17,24)3/h7,9,11,16-19,27H,4-6,8,10,12-13H2,1-3H3/t16-,17-,18-,19+,22-,23-,24-/m0/s1 > DMKSVUSAATWOCU-HROMYWEYSA-N > C24H31ClO7 > 466.96 > 466.175831 > 5 > 63 > 48.42576541074903 > 1 > 1 > 0 > 1 > chloromethyl (1R,3aS,3bS,9aR,9bS,10S,11aS)-1-[(ethoxycarbonyl)oxy]-10-hydroxy-9a,11a-dimethyl-7-oxo-1H,2H,3H,3aH,3bH,4H,5H,7H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthrene-1-carboxylate > 3.08 > 3.9374879653333337 > -4.83 > 1 > 4 > 0 > 18.397016074773685 > 14.879548387105203 > -2.851422212216404 > 99.13000000000001 > 118.17219999999998 > 7 > 1 > 6.93e-03 g/l > loteprednol > 0 $$$$